[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate
PubChem CID: 90645381
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298988, BDBM50021975 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 4.5 |
| Molecular Formula | C37H41NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLABXLIBUBLBLD-NPVFZVCGSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -3.815 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.609 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 659.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 659.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 659.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.290338400000001 |
| Inchi | InChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29-,30+,32-,36-,37-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients